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2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
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ChemBase ID:
460136
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Molecular Formular:
C20H28N4O
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Molecular Mass:
340.46252
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Monoisotopic Mass:
340.22631154
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SMILES and InChIs
SMILES:
c1(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(cc2c(n1)CCC2)C(=O)N
Canonical SMILES:
NC(=O)c1cc2CCCc2nc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
InChI:
InChI=1S/C20H28N4O/c21-19(25)17-8-15-2-1-3-18(15)22-20(17)24-11-14-6-7-16(12-24)23(10-14)9-13-4-5-13/h8,13-14,16H,1-7,9-12H2,(H2,21,25)/t14-,16-/m1/s1
InChIKey:
DPZNLNFTDXKSFP-GDBMZVCRSA-N
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Cite this record
CBID:460136 http://www.chembase.cn/molecule-460136.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
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IUPAC Traditional name
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2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
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Synonyms
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2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.058245
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.024802
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LogD (pH = 7.4)
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0.45361307
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Log P
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2.3880997
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Molar Refractivity
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99.9925 cm3
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Polarizability
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37.641438 Å3
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Polar Surface Area
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62.46 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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2.61
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LOG S
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-3.91
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Polar Surface Area
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62.46 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent